ChemSpider 2D Image | 5-Bromo-N-(2-hydroxy-5-isopropylphenyl)nicotinamide | C15H15BrN2O2

5-Bromo-N-(2-hydroxy-5-isopropylphenyl)nicotinamide

  • Molecular FormulaC15H15BrN2O2
  • Average mass335.196 Da
  • Monoisotopic mass334.031677 Da
  • ChemSpider ID2493148

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Pyridinecarboxamide, 5-bromo-N-[2-hydroxy-5-(1-methylethyl)phenyl]- [ACD/Index Name]
5-Brom-N-(2-hydroxy-5-isopropylphenyl)nicotinamid [German] [ACD/IUPAC Name]
5-Bromo-N-(2-hydroxy-5-isopropylphenyl)nicotinamide [ACD/IUPAC Name]
5-Bromo-N-(2-hydroxy-5-isopropylphényl)nicotinamide [French] [ACD/IUPAC Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0048263 [DBID]
MLS000043173 [DBID]
SMR000019794 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 371.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 178.2±27.9 °C
Index of Refraction: 1.652
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 158.93
ACD/KOC (pH 5.5): 1309.72
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 156.66
ACD/KOC (pH 7.4): 1290.99
Polar Surface Area: 62 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 226.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.504
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1812 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -14.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.2911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0356  (months      )
   Biowin4 (Primary Survey Model) :   3.3685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0794
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1769
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 17.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  2.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4925 E-12 cm3/molecule-sec
      Half-Life =     0.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4802
      Log Koc:  3.681 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.131 (BCF = 135.3)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.31E+012  hours   (3.462E+011 days)
    Half-Life from Model Lake : 9.065E+013  hours   (3.777E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.95e-008       10.9         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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